GENERAL INFO

Title: 000284165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -892.014587363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7179 -4.8115 -0.7026 5.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3226 -108.3429 -110.8642 3.2580 -4.1066 -2.3767

JOB |

Energies

Energy Value Units
SCF Done: -892.014582370 Eh
Zero-point correction 0.244016 Eh
Thermal correction to Energy 0.261064 Eh
Thermal correction to Enthalpy 0.262008 Eh
Thermal correction to Gibbs Free Energy 0.197179 Eh
Sum of electronic and zero-point Energies -891.770567 Eh
Sum of electronic and thermal Energies -891.753519 Eh
Sum of electronic and thermal Enthalpies -891.752574 Eh
Sum of electronic and thermal Free Energies -891.817403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 -4.7223 1.2400 5.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2155 -108.3234 -111.5600 -4.4757 -3.5726 2.3240

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